(2-chlorophenyl) (Z)-octadec-9-enoate

C24H37ClO2 — CID 70379833

IUPAC(2-chlorophenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C24H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)27-23-20-18-17-19-22(23)25/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-
InChIKeyNJOLSTNRJFRNJY-KTKRTIGZSA-N
MW393.01 g/mol
LogP8.28
Rot. Bonds16

About (2-chlorophenyl) (Z)-octadec-9-enoate

(2-chlorophenyl) (Z)-octadec-9-enoate (PubChem CID 70379833) has the molecular formula C24H37ClO2 and a molecular weight of 393.01 g/mol. Its IUPAC name is (2-chlorophenyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-chlorophenyl) (Z)-octadec-9-enoate
PubChem CID70379833
Molecular FormulaC24H37ClO2
Molecular Weight393.01 g/mol
Exact Mass392.25
IUPAC Name(2-chlorophenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C24H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)27-23-20-18-17-19-22(23)25/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-
InChIKeyNJOLSTNRJFRNJY-KTKRTIGZSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.01
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
(2-methoxyphenyl) dodecanoate
CID 139927041
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
2,2,2-trichloroethyl 2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxybenzoate
CID 67586742
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (Z)-octadec-9-enoate?
The IUPAC name of (2-chlorophenyl) (Z)-octadec-9-enoate (CID 70379833) is (2-chlorophenyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (2-chlorophenyl) (Z)-octadec-9-enoate?
The canonical SMILES for (2-chlorophenyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) (Z)-octadec-9-enoate?
The InChIKey is NJOLSTNRJFRNJY-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)27-23-20-18-17-19-22(23)25/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-.
What are the key properties of (2-chlorophenyl) (Z)-octadec-9-enoate?
(2-chlorophenyl) (Z)-octadec-9-enoate has a molecular weight of 393.01 g/mol, XLogP of 8.28, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 70379833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).